[1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate

C21H28N2O5 — CID 154763430

IUPAC[1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
SMILESCC(OC(=O)CCNC(=O)c1ccco1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H28N2O5/c1-13(28-18(24)4-5-22-20(26)17-3-2-6-27-17)19(25)23-21-10-14-7-15(11-21)9-16(8-14)12-21/h2-3,6,13-16H,4-5,7-12H2,1H3,(H,22,26)(H,23,25)
InChIKeyCJXQVYBOCREFBH-UHFFFAOYSA-N
MW388.46 g/mol
LogP2.42
Rot. Bonds7

About [1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate

[1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate (PubChem CID 154763430) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is [1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate.

Molecular Properties

Compound Name[1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
PubChem CID154763430
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name[1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
SMILESCC(OC(=O)CCNC(=O)c1ccco1)C(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H28N2O5/c1-13(28-18(24)4-5-22-20(26)17-3-2-6-27-17)19(25)23-21-10-14-7-15(11-21)9-16(8-14)12-21/h2-3,6,13-16H,4-5,7-12H2,1H3,(H,22,26)(H,23,25)
InChIKeyCJXQVYBOCREFBH-UHFFFAOYSA-N
XLogP2.42
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] (2S)-2-(furan-2-carbonylamino)-3-methylbutanoate
CID 8575805
[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-phenylacetate
CID 42902130
N-[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl]furan-2-carboxamide
CID 24539621
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
CID 7908958
N-[3-[[(1S)-1-(1-adamantyl)ethyl]amino]-3-oxopropyl]furan-2-carboxamide
CID 7689128
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
CID 7909111
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
CID 7908953
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
CID 7909110
[(2S)-1-(1-adamantylamino)-1-oxopropan-2-yl] (E)-3-(furan-2-yl)prop-2-enoate
CID 7852289
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate
CID 46811128
[(2R)-1-(1-adamantylamino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8654611
[1-(1-adamantylamino)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 17477026

Frequently Asked Questions

What is the IUPAC name of [1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate?
The IUPAC name of [1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate (CID 154763430) is [1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate.
What is the SMILES notation for [1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate?
The canonical SMILES for [1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate is CC(OC(=O)CCNC(=O)c1ccco1)C(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate?
The InChIKey is CJXQVYBOCREFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-13(28-18(24)4-5-22-20(26)17-3-2-6-27-17)19(25)23-21-10-14-7-15(11-21)9-16(8-14)12-21/h2-3,6,13-16H,4-5,7-12H2,1H3,(H,22,26)(H,23,25).
What are the key properties of [1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate?
[1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate has a molecular weight of 388.46 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-adamantylamino)-1-oxopropan-2-yl] 3-(furan-2-carbonylamino)propanoate is sourced from PubChem (CID 154763430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).